8-[(3S)-4-[[6-[2-[[2-(dimethylamino)-2-oxoethyl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide

C28H33N9O2 — CID 144832038

About 8-[(3S)-4-[[6-[2-[[2-(dimethylamino)-2-oxoethyl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide

8-[(3S)-4-[[6-[2-[[2-(dimethylamino)-2-oxoethyl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 144832038) has the molecular formula C28H33N9O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 8-[(3S)-4-[[6-[2-[[2-(dimethylamino)-2-oxoethyl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-[(3S)-4-[[6-[2-[[2-(dimethylamino)-2-oxoethyl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
• PubChem CID: 144832038
• Molecular Formula: C28H33N9O2
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.28
• IUPAC Name: 8-[(3S)-4-[[6-[2-[[2-(dimethylamino)-2-oxoethyl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c(C(C)[C@H](C)CNc3cc(-c4cnc(NCC(=O)N(C)C)nc4)ncn3)cccc12
• InChI: InChI=1S/C28H33N9O2/c1-17(18(2)20-7-6-8-21-22(27(39)29-3)9-10-30-26(20)21)12-31-24-11-23(35-16-36-24)19-13-32-28(33-14-19)34-15-25(38)37(4)5/h6-11,13-14,16-18H,12,15H2,1-5H3,(H,29,39)(H,31,35,36)(H,32,33,34)/t17-,18?/m1/s1
• InChIKey: QIINZLNGZAKCMJ-QNSVNVJESA-N
• XLogP: 3.19
• TPSA: 137.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-4-[[6-[2-[[2-(dimethylamino)-2-oxoethyl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?

The IUPAC name of 8-[(3S)-4-[[6-[2-[[2-(dimethylamino)-2-oxoethyl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide (CID 144832038) is 8-[(3S)-4-[[6-[2-[[2-(dimethylamino)-2-oxoethyl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide.

What is the SMILES notation for 8-[(3S)-4-[[6-[2-[[2-(dimethylamino)-2-oxoethyl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?

The canonical SMILES for 8-[(3S)-4-[[6-[2-[[2-(dimethylamino)-2-oxoethyl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)[C@H](C)CNc3cc(-c4cnc(NCC(=O)N(C)C)nc4)ncn3)cccc12.

What is the InChIKey of 8-[(3S)-4-[[6-[2-[[2-(dimethylamino)-2-oxoethyl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?

The InChIKey is QIINZLNGZAKCMJ-QNSVNVJESA-N. The full InChI is InChI=1S/C28H33N9O2/c1-17(18(2)20-7-6-8-21-22(27(39)29-3)9-10-30-26(20)21)12-31-24-11-23(35-16-36-24)19-13-32-28(33-14-19)34-15-25(38)37(4)5/h6-11,13-14,16-18H,12,15H2,1-5H3,(H,29,39)(H,31,35,36)(H,32,33,34)/t17-,18?/m1/s1.

What are the key properties of 8-[(3S)-4-[[6-[2-[[2-(dimethylamino)-2-oxoethyl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide?

8-[(3S)-4-[[6-[2-[[2-(dimethylamino)-2-oxoethyl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 527.63 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3S)-4-[[6-[2-[[2-(dimethylamino)-2-oxoethyl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 144832038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).