8-(2-aminoethyl)-4-N-[(1R)-1-cyclopropylpropyl]-2-N-[[3-[2-[(1R)-1-[[2-[[3-[4-[2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]-1,2-dihydroquinazolin-8-yl]-1,2,3,6-tetrahydropyridin-6-yl]cyclohexyl]methylamino]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]propyl]cyclopropyl]cyclohexyl]methyl]quinazoline-2,4-diamine

C75H96FN15S — CID 163521951

About 8-(2-aminoethyl)-4-N-[(1R)-1-cyclopropylpropyl]-2-N-[[3-[2-[(1R)-1-[[2-[[3-[4-[2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]-1,2-dihydroquinazolin-8-yl]-1,2,3,6-tetrahydropyridin-6-yl]cyclohexyl]methylamino]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]propyl]cyclopropyl]cyclohexyl]methyl]quinazoline-2,4-diamine

8-(2-aminoethyl)-4-N-[(1R)-1-cyclopropylpropyl]-2-N-[[3-[2-[(1R)-1-[[2-[[3-[4-[2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]-1,2-dihydroquinazolin-8-yl]-1,2,3,6-tetrahydropyridin-6-yl]cyclohexyl]methylamino]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]propyl]cyclopropyl]cyclohexyl]methyl]quinazoline-2,4-diamine (PubChem CID 163521951) has the molecular formula C75H96FN15S and a molecular weight of 1258.76 g/mol. Its IUPAC name is 8-(2-aminoethyl)-4-N-[(1R)-1-cyclopropylpropyl]-2-N-[[3-[2-[(1R)-1-[[2-[[3-[4-[2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]-1,2-dihydroquinazolin-8-yl]-1,2,3,6-tetrahydropyridin-6-yl]cyclohexyl]methylamino]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]propyl]cyclopropyl]cyclohexyl]methyl]quinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 8-(2-aminoethyl)-4-N-[(1R)-1-cyclopropylpropyl]-2-N-[[3-[2-[(1R)-1-[[2-[[3-[4-[2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]-1,2-dihydroquinazolin-8-yl]-1,2,3,6-tetrahydropyridin-6-yl]cyclohexyl]methylamino]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]propyl]cyclopropyl]cyclohexyl]methyl]quinazoline-2,4-diamine
• PubChem CID: 163521951
• Molecular Formula: C75H96FN15S
• Molecular Weight: 1258.76 g/mol
• Exact Mass: 1257.77
• IUPAC Name: 8-(2-aminoethyl)-4-N-[(1R)-1-cyclopropylpropyl]-2-N-[[3-[2-[(1R)-1-[[2-[[3-[4-[2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]-1,2-dihydroquinazolin-8-yl]-1,2,3,6-tetrahydropyridin-6-yl]cyclohexyl]methylamino]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]propyl]cyclopropyl]cyclohexyl]methyl]quinazoline-2,4-diamine
• SMILES: CC[C@@H](Nc1nc(NCC2CCCC(C3CC3[C@@H](CC)Nc3nc(NCC4CCCC(C5C=C(c6cccc7c6NC(Nc6cc(C)cc(F)c6)N=C7N[C@H](C)c6cccs6)CCN5)C4)nc4c(C5=CCNCC5)cccc34)C2)nc2c(CCN)cccc12)C1CC1
• InChI: InChI=1S/C75H96FN15S/c1-5-63(49-24-25-49)84-71-58-20-9-15-50(26-30-77)67(58)86-73(89-71)80-42-46-13-7-16-51(37-46)61-41-62(61)64(6-2)85-72-60-22-10-18-56(48-27-31-78-32-28-48)68(60)87-74(90-72)81-43-47-14-8-17-53(38-47)65-39-52(29-33-79-65)57-19-11-21-59-69(57)88-75(83-55-36-44(3)35-54(76)40-55)91-70(59)82-45(4)66-23-12-34-92-66/h9-12,15,18-23,27,34-36,39-40,45-47,49,51,53,61-65,75,78-79,83,88H,5-8,13-14,16-17,24-26,28-33,37-38,41-43,77H2,1-4H3,(H,82,91)(H2,80,84,86,89)(H2,81,85,87,90)/t45-,46?,47?,51?,53?,61?,62?,63-,64-,65?,75?/m1/s1
• InChIKey: FWIYBIGSSIZYHH-NBYKZCPESA-N
• XLogP: 14.89
• TPSA: 198.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1258.76
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethyl)-4-N-[(1R)-1-cyclopropylpropyl]-2-N-[[3-[2-[(1R)-1-[[2-[[3-[4-[2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]-1,2-dihydroquinazolin-8-yl]-1,2,3,6-tetrahydropyridin-6-yl]cyclohexyl]methylamino]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]propyl]cyclopropyl]cyclohexyl]methyl]quinazoline-2,4-diamine?

The IUPAC name of 8-(2-aminoethyl)-4-N-[(1R)-1-cyclopropylpropyl]-2-N-[[3-[2-[(1R)-1-[[2-[[3-[4-[2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]-1,2-dihydroquinazolin-8-yl]-1,2,3,6-tetrahydropyridin-6-yl]cyclohexyl]methylamino]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]propyl]cyclopropyl]cyclohexyl]methyl]quinazoline-2,4-diamine (CID 163521951) is 8-(2-aminoethyl)-4-N-[(1R)-1-cyclopropylpropyl]-2-N-[[3-[2-[(1R)-1-[[2-[[3-[4-[2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]-1,2-dihydroquinazolin-8-yl]-1,2,3,6-tetrahydropyridin-6-yl]cyclohexyl]methylamino]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]propyl]cyclopropyl]cyclohexyl]methyl]quinazoline-2,4-diamine.

What is the SMILES notation for 8-(2-aminoethyl)-4-N-[(1R)-1-cyclopropylpropyl]-2-N-[[3-[2-[(1R)-1-[[2-[[3-[4-[2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]-1,2-dihydroquinazolin-8-yl]-1,2,3,6-tetrahydropyridin-6-yl]cyclohexyl]methylamino]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]propyl]cyclopropyl]cyclohexyl]methyl]quinazoline-2,4-diamine?

The canonical SMILES for 8-(2-aminoethyl)-4-N-[(1R)-1-cyclopropylpropyl]-2-N-[[3-[2-[(1R)-1-[[2-[[3-[4-[2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]-1,2-dihydroquinazolin-8-yl]-1,2,3,6-tetrahydropyridin-6-yl]cyclohexyl]methylamino]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]propyl]cyclopropyl]cyclohexyl]methyl]quinazoline-2,4-diamine is CC[C@@H](Nc1nc(NCC2CCCC(C3CC3[C@@H](CC)Nc3nc(NCC4CCCC(C5C=C(c6cccc7c6NC(Nc6cc(C)cc(F)c6)N=C7N[C@H](C)c6cccs6)CCN5)C4)nc4c(C5=CCNCC5)cccc34)C2)nc2c(CCN)cccc12)C1CC1.

What is the InChIKey of 8-(2-aminoethyl)-4-N-[(1R)-1-cyclopropylpropyl]-2-N-[[3-[2-[(1R)-1-[[2-[[3-[4-[2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]-1,2-dihydroquinazolin-8-yl]-1,2,3,6-tetrahydropyridin-6-yl]cyclohexyl]methylamino]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]propyl]cyclopropyl]cyclohexyl]methyl]quinazoline-2,4-diamine?

The InChIKey is FWIYBIGSSIZYHH-NBYKZCPESA-N. The full InChI is InChI=1S/C75H96FN15S/c1-5-63(49-24-25-49)84-71-58-20-9-15-50(26-30-77)67(58)86-73(89-71)80-42-46-13-7-16-51(37-46)61-41-62(61)64(6-2)85-72-60-22-10-18-56(48-27-31-78-32-28-48)68(60)87-74(90-72)81-43-47-14-8-17-53(38-47)65-39-52(29-33-79-65)57-19-11-21-59-69(57)88-75(83-55-36-44(3)35-54(76)40-55)91-70(59)82-45(4)66-23-12-34-92-66/h9-12,15,18-23,27,34-36,39-40,45-47,49,51,53,61-65,75,78-79,83,88H,5-8,13-14,16-17,24-26,28-33,37-38,41-43,77H2,1-4H3,(H,82,91)(H2,80,84,86,89)(H2,81,85,87,90)/t45-,46?,47?,51?,53?,61?,62?,63-,64-,65?,75?/m1/s1.

What are the key properties of 8-(2-aminoethyl)-4-N-[(1R)-1-cyclopropylpropyl]-2-N-[[3-[2-[(1R)-1-[[2-[[3-[4-[2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]-1,2-dihydroquinazolin-8-yl]-1,2,3,6-tetrahydropyridin-6-yl]cyclohexyl]methylamino]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]propyl]cyclopropyl]cyclohexyl]methyl]quinazoline-2,4-diamine?

8-(2-aminoethyl)-4-N-[(1R)-1-cyclopropylpropyl]-2-N-[[3-[2-[(1R)-1-[[2-[[3-[4-[2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]-1,2-dihydroquinazolin-8-yl]-1,2,3,6-tetrahydropyridin-6-yl]cyclohexyl]methylamino]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]propyl]cyclopropyl]cyclohexyl]methyl]quinazoline-2,4-diamine has a molecular weight of 1258.76 g/mol, XLogP of 14.89, 24 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-aminoethyl)-4-N-[(1R)-1-cyclopropylpropyl]-2-N-[[3-[2-[(1R)-1-[[2-[[3-[4-[2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]-1,2-dihydroquinazolin-8-yl]-1,2,3,6-tetrahydropyridin-6-yl]cyclohexyl]methylamino]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazolin-4-yl]amino]propyl]cyclopropyl]cyclohexyl]methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 163521951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).