N-[2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide

C25H30N6O5S — CID 155551961

About N-[2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide

N-[2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 155551961) has the molecular formula C25H30N6O5S and a molecular weight of 526.62 g/mol. Its IUPAC name is N-[2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
• PubChem CID: 155551961
• Molecular Formula: C25H30N6O5S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.20
• IUPAC Name: N-[2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
• SMILES: COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1NS(C)(=O)=O
• InChI: InChI=1S/C25H30N6O5S/c1-35-24-22(30-37(2,33)34)12-18(13-26-24)17-3-4-21-20(11-17)23(28-15-27-21)29-19-5-8-31(14-19)25(32)16-6-9-36-10-7-16/h3-4,11-13,15-16,19,30H,5-10,14H2,1-2H3,(H,27,28,29)/t19-/m0/s1
• InChIKey: ALLABKANEWPTJO-IBGZPJMESA-N
• XLogP: 2.51
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?

The IUPAC name of N-[2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide (CID 155551961) is N-[2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-[2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide is COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1NS(C)(=O)=O.

What is the InChIKey of N-[2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?

The InChIKey is ALLABKANEWPTJO-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30N6O5S/c1-35-24-22(30-37(2,33)34)12-18(13-26-24)17-3-4-21-20(11-17)23(28-15-27-21)29-19-5-8-31(14-19)25(32)16-6-9-36-10-7-16/h3-4,11-13,15-16,19,30H,5-10,14H2,1-2H3,(H,27,28,29)/t19-/m0/s1.

What are the key properties of N-[2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?

N-[2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 526.62 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 155551961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).