4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine

C28H30N6O3S — CID 174239741

IUPAC4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine
SMILESCc1ccc([C@@H](NS(=O)O)c2ccccc2)cc1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C28H30N6O3S/c1-19-11-12-21(26(34-38(35)36)20-7-3-2-4-8-20)17-25(19)37-27-23(10-6-15-30-27)24-13-16-31-28(33-24)32-22-9-5-14-29-18-22/h2-4,6-8,10-13,15-17,22,26,29,34H,5,9,14,18H2,1H3,(H,35,36)(H,31,32,33)/t22-,26-/m0/s1
InChIKeyPIVPVTFNFCCGHQ-NVQXNPDNSA-N
MW530.65 g/mol
LogP4.62
Rot. Bonds9

About 4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine

4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine (PubChem CID 174239741) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine.

Molecular Properties

Compound Name4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine
PubChem CID174239741
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Name4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine
SMILESCc1ccc([C@@H](NS(=O)O)c2ccccc2)cc1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C28H30N6O3S/c1-19-11-12-21(26(34-38(35)36)20-7-3-2-4-8-20)17-25(19)37-27-23(10-6-15-30-27)24-13-16-31-28(33-24)32-22-9-5-14-29-18-22/h2-4,6-8,10-13,15-17,22,26,29,34H,5,9,14,18H2,1H3,(H,35,36)(H,31,32,33)/t22-,26-/m0/s1
InChIKeyPIVPVTFNFCCGHQ-NVQXNPDNSA-N
XLogP4.62
TPSA121.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine with MolForge

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Related Compounds

2-chloro-N-[4-methyl-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
CID 146451535
(1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide
CID 135326845
(1R)-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide
CID 135326843
(1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol
CID 135328262
4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine
CID 174239766
2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
CID 174239711
2-[[(3S)-piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[(S)-(sulfinatoamino)-[6-(trifluoromethyl)-3-pyridinyl]methyl]phenoxy]-3-pyridinyl]pyrimidine
CID 174239754
N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzamide
CID 135328335
2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide
CID 135327303
(2R)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propan-2-ol
CID 175024623
N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide
CID 135327877
2-methyl-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propanamide;hydrochloride
CID 135326929

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine?
The IUPAC name of 4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine (CID 174239741) is 4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine.
What is the SMILES notation for 4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine?
The canonical SMILES for 4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine is Cc1ccc([C@@H](NS(=O)O)c2ccccc2)cc1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.
What is the InChIKey of 4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine?
The InChIKey is PIVPVTFNFCCGHQ-NVQXNPDNSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-19-11-12-21(26(34-38(35)36)20-7-3-2-4-8-20)17-25(19)37-27-23(10-6-15-30-27)24-13-16-31-28(33-24)32-22-9-5-14-29-18-22/h2-4,6-8,10-13,15-17,22,26,29,34H,5,9,14,18H2,1H3,(H,35,36)(H,31,32,33)/t22-,26-/m0/s1.
What are the key properties of 4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine?
4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine has a molecular weight of 530.65 g/mol, XLogP of 4.62, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methyl-5-[(S)-phenyl-(sulfinoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine is sourced from PubChem (CID 174239741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).