2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine

C21H25N7OS — CID 130329855

IUPAC2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine
SMILESCc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NSC1=CN(C)NC1
InChIInChI=1S/C21H25N7OS/c1-15-19(21(24-14-23-15)28-6-8-29-9-7-28)5-4-17-10-20(16(2)22-11-17)26-30-18-12-25-27(3)13-18/h10-11,13-14,25-26H,6-9,12H2,1-3H3
InChIKeyQQKCQNLFZWBGOZ-UHFFFAOYSA-N
MW423.55 g/mol
LogP2.08
Rot. Bonds4

About 2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine

2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine (PubChem CID 130329855) has the molecular formula C21H25N7OS and a molecular weight of 423.55 g/mol. Its IUPAC name is 2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine.

Molecular Properties

Compound Name2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine
PubChem CID130329855
Molecular FormulaC21H25N7OS
Molecular Weight423.55 g/mol
Exact Mass423.18
IUPAC Name2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine
SMILESCc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NSC1=CN(C)NC1
InChIInChI=1S/C21H25N7OS/c1-15-19(21(24-14-23-15)28-6-8-29-9-7-28)5-4-17-10-20(16(2)22-11-17)26-30-18-12-25-27(3)13-18/h10-11,13-14,25-26H,6-9,12H2,1-3H3
InChIKeyQQKCQNLFZWBGOZ-UHFFFAOYSA-N
XLogP2.08
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine
CID 130329791
N-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine
CID 130329651
4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide
CID 71232968
5-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]thiophene-2-sulfonamide
CID 71233006
2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide
CID 130329650
2,5-dimethyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]thiophene-3-sulfinamide
CID 130329881
N-[2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]-2-methylbenzenesulfonamide
CID 71233011
5-[2-(4-ethyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-methoxy-N-phenylsulfanylpyridin-3-amine
CID 130329678
N-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide
CID 130329800
4,6-dimorpholin-4-ylpyrimidin-5-amine
CID 19137612
4-(5,6,7,8-tetrahydroquinazolin-4-yl)morpholine
CID 3706864
2,4-difluoro-N-[2-methyl-5-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 71229040

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine?
The IUPAC name of 2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine (CID 130329855) is 2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine.
What is the SMILES notation for 2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine?
The canonical SMILES for 2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine is Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NSC1=CN(C)NC1.
What is the InChIKey of 2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine?
The InChIKey is QQKCQNLFZWBGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7OS/c1-15-19(21(24-14-23-15)28-6-8-29-9-7-28)5-4-17-10-20(16(2)22-11-17)26-30-18-12-25-27(3)13-18/h10-11,13-14,25-26H,6-9,12H2,1-3H3.
What are the key properties of 2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine?
2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine has a molecular weight of 423.55 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine is sourced from PubChem (CID 130329855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).