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

C23H26N6O4S — CID 155535224

IUPACN-[5-[4-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CC5)C4)c3c2)cc1NS(C)(=O)=O
InChIInChI=1S/C23H26N6O4S/c1-33-22-20(28-34(2,31)32)10-16(11-24-22)15-5-6-19-18(9-15)21(26-13-25-19)27-17-7-8-29(12-17)23(30)14-3-4-14/h5-6,9-11,13-14,17,28H,3-4,7-8,12H2,1-2H3,(H,25,26,27)/t17-/m0/s1
InChIKeyFCDMGOBKXHBOIU-KRWDZBQOSA-N
MW482.57 g/mol
LogP2.49
Rot. Bonds7

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

N-[5-[4-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 155535224) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is N-[5-[4-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID155535224
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC NameN-[5-[4-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CC5)C4)c3c2)cc1NS(C)(=O)=O
InChIInChI=1S/C23H26N6O4S/c1-33-22-20(28-34(2,31)32)10-16(11-24-22)15-5-6-19-18(9-15)21(26-13-25-19)27-17-7-8-29(12-17)23(30)14-3-4-14/h5-6,9-11,13-14,17,28H,3-4,7-8,12H2,1-2H3,(H,25,26,27)/t17-/m0/s1
InChIKeyFCDMGOBKXHBOIU-KRWDZBQOSA-N
XLogP2.49
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 52.49
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-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[4-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 155535224) is N-[5-[4-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[4-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CC5)C4)c3c2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[4-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is FCDMGOBKXHBOIU-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-33-22-20(28-34(2,31)32)10-16(11-24-22)15-5-6-19-18(9-15)21(26-13-25-19)27-17-7-8-29(12-17)23(30)14-3-4-14/h5-6,9-11,13-14,17,28H,3-4,7-8,12H2,1-2H3,(H,25,26,27)/t17-/m0/s1.
What are the key properties of N-[5-[4-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[4-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 482.57 g/mol, XLogP of 2.49, 7 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-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 155535224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).