4-N-(3-methyl-2H-indazol-6-yl)-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine

C23H25N7O — CID 44532713

IUPAC4-N-(3-methyl-2H-indazol-6-yl)-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1[nH]nc2cc(Nc3ccnc(Nc4ccc(CN5CCOCC5)cc4)n3)ccc12
InChIInChI=1S/C23H25N7O/c1-16-20-7-6-19(14-21(20)29-28-16)25-22-8-9-24-23(27-22)26-18-4-2-17(3-5-18)15-30-10-12-31-13-11-30/h2-9,14H,10-13,15H2,1H3,(H,28,29)(H2,24,25,26,27)
InChIKeyBSLLZRQRTIILOY-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.98
Rot. Bonds6

About 4-N-(3-methyl-2H-indazol-6-yl)-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine

4-N-(3-methyl-2H-indazol-6-yl)-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 44532713) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 4-N-(3-methyl-2H-indazol-6-yl)-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-methyl-2H-indazol-6-yl)-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID44532713
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name4-N-(3-methyl-2H-indazol-6-yl)-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1[nH]nc2cc(Nc3ccnc(Nc4ccc(CN5CCOCC5)cc4)n3)ccc12
InChIInChI=1S/C23H25N7O/c1-16-20-7-6-19(14-21(20)29-28-16)25-22-8-9-24-23(27-22)26-18-4-2-17(3-5-18)15-30-10-12-31-13-11-30/h2-9,14H,10-13,15H2,1H3,(H,28,29)(H2,24,25,26,27)
InChIKeyBSLLZRQRTIILOY-UHFFFAOYSA-N
XLogP3.98
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methyl-2H-indazol-6-yl)-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-methyl-2H-indazol-6-yl)-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine (CID 44532713) is 4-N-(3-methyl-2H-indazol-6-yl)-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-methyl-2H-indazol-6-yl)-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-methyl-2H-indazol-6-yl)-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine is Cc1[nH]nc2cc(Nc3ccnc(Nc4ccc(CN5CCOCC5)cc4)n3)ccc12.
What is the InChIKey of 4-N-(3-methyl-2H-indazol-6-yl)-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is BSLLZRQRTIILOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-16-20-7-6-19(14-21(20)29-28-16)25-22-8-9-24-23(27-22)26-18-4-2-17(3-5-18)15-30-10-12-31-13-11-30/h2-9,14H,10-13,15H2,1H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of 4-N-(3-methyl-2H-indazol-6-yl)-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(3-methyl-2H-indazol-6-yl)-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 415.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methyl-2H-indazol-6-yl)-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 44532713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).