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

C21H24N6O4S — CID 155520373

IUPACN-[5-[4-[[(3S)-1-acetylpyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(C)=O)C4)c3c2)cc1NS(C)(=O)=O
InChIInChI=1S/C21H24N6O4S/c1-13(28)27-7-6-16(11-27)25-20-17-8-14(4-5-18(17)23-12-24-20)15-9-19(26-32(3,29)30)21(31-2)22-10-15/h4-5,8-10,12,16,26H,6-7,11H2,1-3H3,(H,23,24,25)/t16-/m0/s1
InChIKeyYZHHYILCGVQSKU-INIZCTEOSA-N
MW456.53 g/mol
LogP2.10
Rot. Bonds6

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

N-[5-[4-[[(3S)-1-acetylpyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 155520373) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[5-[4-[[(3S)-1-acetylpyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-[[(3S)-1-acetylpyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID155520373
Molecular FormulaC21H24N6O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC NameN-[5-[4-[[(3S)-1-acetylpyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(C)=O)C4)c3c2)cc1NS(C)(=O)=O
InChIInChI=1S/C21H24N6O4S/c1-13(28)27-7-6-16(11-27)25-20-17-8-14(4-5-18(17)23-12-24-20)15-9-19(26-32(3,29)30)21(31-2)22-10-15/h4-5,8-10,12,16,26H,6-7,11H2,1-3H3,(H,23,24,25)/t16-/m0/s1
InChIKeyYZHHYILCGVQSKU-INIZCTEOSA-N
XLogP2.10
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[(3S)-1-acetylpyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[4-[[(3S)-1-acetylpyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 155520373) is N-[5-[4-[[(3S)-1-acetylpyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-[[(3S)-1-acetylpyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[4-[[(3S)-1-acetylpyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(C)=O)C4)c3c2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[4-[[(3S)-1-acetylpyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is YZHHYILCGVQSKU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-13(28)27-7-6-16(11-27)25-20-17-8-14(4-5-18(17)23-12-24-20)15-9-19(26-32(3,29)30)21(31-2)22-10-15/h4-5,8-10,12,16,26H,6-7,11H2,1-3H3,(H,23,24,25)/t16-/m0/s1.
What are the key properties of N-[5-[4-[[(3S)-1-acetylpyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[4-[[(3S)-1-acetylpyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 456.53 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[[(3S)-1-acetylpyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 155520373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).