N-[5-[9-fluoro-6-[5-[2-[5-fluoro-1-methyl-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrido[3,4-d]pyrimidin-4-yl]-7-methyl-3,6-dihydroimidazo[4,5-c]pyridin-7-yl]-2-methylthiophen-3-yl]-1-[5-(5-methylthiophen-2-yl)-1,4-dihydro-1,7-naphthyridin-2-yl]-4,5-dihydro-3H-pyrido[3,4-e][1,3]diazepin-8-yl]-3-pyridinyl]benzamide

C63H55F2N15OS2 — CID 145037774

About N-[5-[9-fluoro-6-[5-[2-[5-fluoro-1-methyl-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrido[3,4-d]pyrimidin-4-yl]-7-methyl-3,6-dihydroimidazo[4,5-c]pyridin-7-yl]-2-methylthiophen-3-yl]-1-[5-(5-methylthiophen-2-yl)-1,4-dihydro-1,7-naphthyridin-2-yl]-4,5-dihydro-3H-pyrido[3,4-e][1,3]diazepin-8-yl]-3-pyridinyl]benzamide

N-[5-[9-fluoro-6-[5-[2-[5-fluoro-1-methyl-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrido[3,4-d]pyrimidin-4-yl]-7-methyl-3,6-dihydroimidazo[4,5-c]pyridin-7-yl]-2-methylthiophen-3-yl]-1-[5-(5-methylthiophen-2-yl)-1,4-dihydro-1,7-naphthyridin-2-yl]-4,5-dihydro-3H-pyrido[3,4-e][1,3]diazepin-8-yl]-3-pyridinyl]benzamide (PubChem CID 145037774) has the molecular formula C63H55F2N15OS2 and a molecular weight of 1140.37 g/mol. Its IUPAC name is N-[5-[9-fluoro-6-[5-[2-[5-fluoro-1-methyl-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrido[3,4-d]pyrimidin-4-yl]-7-methyl-3,6-dihydroimidazo[4,5-c]pyridin-7-yl]-2-methylthiophen-3-yl]-1-[5-(5-methylthiophen-2-yl)-1,4-dihydro-1,7-naphthyridin-2-yl]-4,5-dihydro-3H-pyrido[3,4-e][1,3]diazepin-8-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[9-fluoro-6-[5-[2-[5-fluoro-1-methyl-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrido[3,4-d]pyrimidin-4-yl]-7-methyl-3,6-dihydroimidazo[4,5-c]pyridin-7-yl]-2-methylthiophen-3-yl]-1-[5-(5-methylthiophen-2-yl)-1,4-dihydro-1,7-naphthyridin-2-yl]-4,5-dihydro-3H-pyrido[3,4-e][1,3]diazepin-8-yl]-3-pyridinyl]benzamide
• PubChem CID: 145037774
• Molecular Formula: C63H55F2N15OS2
• Molecular Weight: 1140.37 g/mol
• Exact Mass: 1139.41
• IUPAC Name: N-[5-[9-fluoro-6-[5-[2-[5-fluoro-1-methyl-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrido[3,4-d]pyrimidin-4-yl]-7-methyl-3,6-dihydroimidazo[4,5-c]pyridin-7-yl]-2-methylthiophen-3-yl]-1-[5-(5-methylthiophen-2-yl)-1,4-dihydro-1,7-naphthyridin-2-yl]-4,5-dihydro-3H-pyrido[3,4-e][1,3]diazepin-8-yl]-3-pyridinyl]benzamide
• SMILES: Cc1ccc(-c2cncc3c2CC=C(C2=NCNCc4c(-c5cc(C6(C)CN=Cc7[nH]c(C8=NCN(C)c9cnc(-c%10cncc(CN%11CCCC%11)c%10)c(F)c98)nc76)sc5C)nc(-c5cncc(NC(=O)c6ccccc6)c5)c(F)c42)N3)s1
• InChI: InChI=1S/C63H55F2N15OS2/c1-34-12-15-49(82-34)43-25-68-27-46-41(43)13-14-45(75-46)58-51-44(26-70-32-72-58)57(77-56(53(51)64)39-19-40(24-67-23-39)74-62(81)37-10-6-5-7-11-37)42-20-50(83-35(42)2)63(3)31-69-28-47-60(63)78-61(76-47)59-52-48(79(4)33-73-59)29-71-55(54(52)65)38-18-36(21-66-22-38)30-80-16-8-9-17-80/h5-7,10-12,14-15,18-25,27-29,70,75H,8-9,13,16-17,26,30-33H2,1-4H3,(H,74,81)(H,76,78)
• InChIKey: KIYXCVXKIFUWSW-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 189.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.37
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[5-[9-fluoro-6-[5-[2-[5-fluoro-1-methyl-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrido[3,4-d]pyrimidin-4-yl]-7-methyl-3,6-dihydroimidazo[4,5-c]pyridin-7-yl]-2-methylthiophen-3-yl]-1-[5-(5-methylthiophen-2-yl)-1,4-dihydro-1,7-naphthyridin-2-yl]-4,5-dihydro-3H-pyrido[3,4-e][1,3]diazepin-8-yl]-3-pyridinyl]benzamide?

The IUPAC name of N-[5-[9-fluoro-6-[5-[2-[5-fluoro-1-methyl-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrido[3,4-d]pyrimidin-4-yl]-7-methyl-3,6-dihydroimidazo[4,5-c]pyridin-7-yl]-2-methylthiophen-3-yl]-1-[5-(5-methylthiophen-2-yl)-1,4-dihydro-1,7-naphthyridin-2-yl]-4,5-dihydro-3H-pyrido[3,4-e][1,3]diazepin-8-yl]-3-pyridinyl]benzamide (CID 145037774) is N-[5-[9-fluoro-6-[5-[2-[5-fluoro-1-methyl-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrido[3,4-d]pyrimidin-4-yl]-7-methyl-3,6-dihydroimidazo[4,5-c]pyridin-7-yl]-2-methylthiophen-3-yl]-1-[5-(5-methylthiophen-2-yl)-1,4-dihydro-1,7-naphthyridin-2-yl]-4,5-dihydro-3H-pyrido[3,4-e][1,3]diazepin-8-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for N-[5-[9-fluoro-6-[5-[2-[5-fluoro-1-methyl-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrido[3,4-d]pyrimidin-4-yl]-7-methyl-3,6-dihydroimidazo[4,5-c]pyridin-7-yl]-2-methylthiophen-3-yl]-1-[5-(5-methylthiophen-2-yl)-1,4-dihydro-1,7-naphthyridin-2-yl]-4,5-dihydro-3H-pyrido[3,4-e][1,3]diazepin-8-yl]-3-pyridinyl]benzamide?

The canonical SMILES for N-[5-[9-fluoro-6-[5-[2-[5-fluoro-1-methyl-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrido[3,4-d]pyrimidin-4-yl]-7-methyl-3,6-dihydroimidazo[4,5-c]pyridin-7-yl]-2-methylthiophen-3-yl]-1-[5-(5-methylthiophen-2-yl)-1,4-dihydro-1,7-naphthyridin-2-yl]-4,5-dihydro-3H-pyrido[3,4-e][1,3]diazepin-8-yl]-3-pyridinyl]benzamide is Cc1ccc(-c2cncc3c2CC=C(C2=NCNCc4c(-c5cc(C6(C)CN=Cc7[nH]c(C8=NCN(C)c9cnc(-c%10cncc(CN%11CCCC%11)c%10)c(F)c98)nc76)sc5C)nc(-c5cncc(NC(=O)c6ccccc6)c5)c(F)c42)N3)s1.

What is the InChIKey of N-[5-[9-fluoro-6-[5-[2-[5-fluoro-1-methyl-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrido[3,4-d]pyrimidin-4-yl]-7-methyl-3,6-dihydroimidazo[4,5-c]pyridin-7-yl]-2-methylthiophen-3-yl]-1-[5-(5-methylthiophen-2-yl)-1,4-dihydro-1,7-naphthyridin-2-yl]-4,5-dihydro-3H-pyrido[3,4-e][1,3]diazepin-8-yl]-3-pyridinyl]benzamide?

The InChIKey is KIYXCVXKIFUWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H55F2N15OS2/c1-34-12-15-49(82-34)43-25-68-27-46-41(43)13-14-45(75-46)58-51-44(26-70-32-72-58)57(77-56(53(51)64)39-19-40(24-67-23-39)74-62(81)37-10-6-5-7-11-37)42-20-50(83-35(42)2)63(3)31-69-28-47-60(63)78-61(76-47)59-52-48(79(4)33-73-59)29-71-55(54(52)65)38-18-36(21-66-22-38)30-80-16-8-9-17-80/h5-7,10-12,14-15,18-25,27-29,70,75H,8-9,13,16-17,26,30-33H2,1-4H3,(H,74,81)(H,76,78).

What are the key properties of N-[5-[9-fluoro-6-[5-[2-[5-fluoro-1-methyl-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrido[3,4-d]pyrimidin-4-yl]-7-methyl-3,6-dihydroimidazo[4,5-c]pyridin-7-yl]-2-methylthiophen-3-yl]-1-[5-(5-methylthiophen-2-yl)-1,4-dihydro-1,7-naphthyridin-2-yl]-4,5-dihydro-3H-pyrido[3,4-e][1,3]diazepin-8-yl]-3-pyridinyl]benzamide?

N-[5-[9-fluoro-6-[5-[2-[5-fluoro-1-methyl-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrido[3,4-d]pyrimidin-4-yl]-7-methyl-3,6-dihydroimidazo[4,5-c]pyridin-7-yl]-2-methylthiophen-3-yl]-1-[5-(5-methylthiophen-2-yl)-1,4-dihydro-1,7-naphthyridin-2-yl]-4,5-dihydro-3H-pyrido[3,4-e][1,3]diazepin-8-yl]-3-pyridinyl]benzamide has a molecular weight of 1140.37 g/mol, XLogP of 11.30, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[9-fluoro-6-[5-[2-[5-fluoro-1-methyl-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrido[3,4-d]pyrimidin-4-yl]-7-methyl-3,6-dihydroimidazo[4,5-c]pyridin-7-yl]-2-methylthiophen-3-yl]-1-[5-(5-methylthiophen-2-yl)-1,4-dihydro-1,7-naphthyridin-2-yl]-4,5-dihydro-3H-pyrido[3,4-e][1,3]diazepin-8-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 145037774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).