2-N-[[3-chloro-5-[[4-[2-(3-chloro-4-fluoroanilino)-4-[[(1R)-1-cyclopropylethyl]amino]quinazolin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-fluorophenyl]methyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine

C51H50Cl2F2N10S — CID 155058389

About 2-N-[[3-chloro-5-[[4-[2-(3-chloro-4-fluoroanilino)-4-[[(1R)-1-cyclopropylethyl]amino]quinazolin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-fluorophenyl]methyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine

2-N-[[3-chloro-5-[[4-[2-(3-chloro-4-fluoroanilino)-4-[[(1R)-1-cyclopropylethyl]amino]quinazolin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-fluorophenyl]methyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine (PubChem CID 155058389) has the molecular formula C51H50Cl2F2N10S and a molecular weight of 944.00 g/mol. Its IUPAC name is 2-N-[[3-chloro-5-[[4-[2-(3-chloro-4-fluoroanilino)-4-[[(1R)-1-cyclopropylethyl]amino]quinazolin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-fluorophenyl]methyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[[3-chloro-5-[[4-[2-(3-chloro-4-fluoroanilino)-4-[[(1R)-1-cyclopropylethyl]amino]quinazolin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-fluorophenyl]methyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine
• PubChem CID: 155058389
• Molecular Formula: C51H50Cl2F2N10S
• Molecular Weight: 944.00 g/mol
• Exact Mass: 942.33
• IUPAC Name: 2-N-[[3-chloro-5-[[4-[2-(3-chloro-4-fluoroanilino)-4-[[(1R)-1-cyclopropylethyl]amino]quinazolin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-fluorophenyl]methyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine
• SMILES: C[C@@H](Nc1nc(NCc2cc(CN3CC=C(c4cccc5c(N[C@H](C)C6CC6)nc(Nc6ccc(F)c(Cl)c6)nc45)CC3)cc(Cl)c2F)nc2c(C3=CCNCC3)cccc12)c1cccs1
• InChI: InChI=1S/C51H50Cl2F2N10S/c1-29(32-11-12-32)58-48-40-9-4-7-38(47(40)62-51(64-48)60-36-13-14-43(54)41(52)26-36)34-17-21-65(22-18-34)28-31-24-35(45(55)42(53)25-31)27-57-50-61-46-37(33-15-19-56-20-16-33)6-3-8-39(46)49(63-50)59-30(2)44-10-5-23-66-44/h3-10,13-15,17,23-26,29-30,32,56H,11-12,16,18-22,27-28H2,1-2H3,(H2,57,59,61,63)(H2,58,60,62,64)/t29-,30-/m1/s1
• InChIKey: XLTRLGUURLSSGG-LOYHVIPDSA-N
• XLogP: 12.62
• TPSA: 114.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.00
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-chloro-5-[[4-[2-(3-chloro-4-fluoroanilino)-4-[[(1R)-1-cyclopropylethyl]amino]quinazolin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-fluorophenyl]methyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine?

The IUPAC name of 2-N-[[3-chloro-5-[[4-[2-(3-chloro-4-fluoroanilino)-4-[[(1R)-1-cyclopropylethyl]amino]quinazolin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-fluorophenyl]methyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine (CID 155058389) is 2-N-[[3-chloro-5-[[4-[2-(3-chloro-4-fluoroanilino)-4-[[(1R)-1-cyclopropylethyl]amino]quinazolin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-fluorophenyl]methyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine.

What is the SMILES notation for 2-N-[[3-chloro-5-[[4-[2-(3-chloro-4-fluoroanilino)-4-[[(1R)-1-cyclopropylethyl]amino]quinazolin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-fluorophenyl]methyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine?

The canonical SMILES for 2-N-[[3-chloro-5-[[4-[2-(3-chloro-4-fluoroanilino)-4-[[(1R)-1-cyclopropylethyl]amino]quinazolin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-fluorophenyl]methyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine is C[C@@H](Nc1nc(NCc2cc(CN3CC=C(c4cccc5c(N[C@H](C)C6CC6)nc(Nc6ccc(F)c(Cl)c6)nc45)CC3)cc(Cl)c2F)nc2c(C3=CCNCC3)cccc12)c1cccs1.

What is the InChIKey of 2-N-[[3-chloro-5-[[4-[2-(3-chloro-4-fluoroanilino)-4-[[(1R)-1-cyclopropylethyl]amino]quinazolin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-fluorophenyl]methyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine?

The InChIKey is XLTRLGUURLSSGG-LOYHVIPDSA-N. The full InChI is InChI=1S/C51H50Cl2F2N10S/c1-29(32-11-12-32)58-48-40-9-4-7-38(47(40)62-51(64-48)60-36-13-14-43(54)41(52)26-36)34-17-21-65(22-18-34)28-31-24-35(45(55)42(53)25-31)27-57-50-61-46-37(33-15-19-56-20-16-33)6-3-8-39(46)49(63-50)59-30(2)44-10-5-23-66-44/h3-10,13-15,17,23-26,29-30,32,56H,11-12,16,18-22,27-28H2,1-2H3,(H2,57,59,61,63)(H2,58,60,62,64)/t29-,30-/m1/s1.

What are the key properties of 2-N-[[3-chloro-5-[[4-[2-(3-chloro-4-fluoroanilino)-4-[[(1R)-1-cyclopropylethyl]amino]quinazolin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-fluorophenyl]methyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine?

2-N-[[3-chloro-5-[[4-[2-(3-chloro-4-fluoroanilino)-4-[[(1R)-1-cyclopropylethyl]amino]quinazolin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-fluorophenyl]methyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine has a molecular weight of 944.00 g/mol, XLogP of 12.62, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[3-chloro-5-[[4-[2-(3-chloro-4-fluoroanilino)-4-[[(1R)-1-cyclopropylethyl]amino]quinazolin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-fluorophenyl]methyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 155058389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).