2-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine

C22H21ClN6S — CID 59757998

IUPAC2-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2ccc(-c3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C22H21ClN6S/c1-13-10-20(26-21-11-18(28-29-21)14-2-3-14)27-22(25-13)24-12-17-8-9-19(30-17)15-4-6-16(23)7-5-15/h4-11,14H,2-3,12H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyKVMNRCKNCCATCC-UHFFFAOYSA-N
MW436.97 g/mol
LogP6.12
Rot. Bonds7

About 2-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine

2-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine (PubChem CID 59757998) has the molecular formula C22H21ClN6S and a molecular weight of 436.97 g/mol. Its IUPAC name is 2-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine
PubChem CID59757998
Molecular FormulaC22H21ClN6S
Molecular Weight436.97 g/mol
Exact Mass436.12
IUPAC Name2-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2ccc(-c3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C22H21ClN6S/c1-13-10-20(26-21-11-18(28-29-21)14-2-3-14)27-22(25-13)24-12-17-8-9-19(30-17)15-4-6-16(23)7-5-15/h4-11,14H,2-3,12H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyKVMNRCKNCCATCC-UHFFFAOYSA-N
XLogP6.12
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.97
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine (CID 59757998) is 2-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine is Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2ccc(-c3ccc(Cl)cc3)s2)n1.
What is the InChIKey of 2-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is KVMNRCKNCCATCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6S/c1-13-10-20(26-21-11-18(28-29-21)14-2-3-14)27-22(25-13)24-12-17-8-9-19(30-17)15-4-6-16(23)7-5-15/h4-11,14H,2-3,12H2,1H3,(H3,24,25,26,27,28,29).
What are the key properties of 2-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine?
2-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 436.97 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 59757998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).