4-N-[2-[1-(oxan-2-yl)imidazol-2-yl]phenyl]-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine

C33H39N7O — CID 168846967

IUPAC4-N-[2-[1-(oxan-2-yl)imidazol-2-yl]phenyl]-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(-c2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)c(Nc2ccccc2-c2nccn2C2CCCCO2)n1
InChIInChI=1S/C33H39N7O/c34-33-36-22-28(25-11-10-23-12-14-26(15-13-24(23)21-25)39-17-4-5-18-39)31(38-33)37-29-8-2-1-7-27(29)32-35-16-19-40(32)30-9-3-6-20-41-30/h1-2,7-8,10-11,16,19,21-22,26,30H,3-6,9,12-15,17-18,20H2,(H3,34,36,37,38)/t26-,30?/m0/s1
InChIKeyAKRWUNLAQYFASI-PKMDPOOCSA-N
MW549.72 g/mol
LogP6.38
Rot. Bonds6

About 4-N-[2-[1-(oxan-2-yl)imidazol-2-yl]phenyl]-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine

4-N-[2-[1-(oxan-2-yl)imidazol-2-yl]phenyl]-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine (PubChem CID 168846967) has the molecular formula C33H39N7O and a molecular weight of 549.72 g/mol. Its IUPAC name is 4-N-[2-[1-(oxan-2-yl)imidazol-2-yl]phenyl]-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-[1-(oxan-2-yl)imidazol-2-yl]phenyl]-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine
PubChem CID168846967
Molecular FormulaC33H39N7O
Molecular Weight549.72 g/mol
Exact Mass549.32
IUPAC Name4-N-[2-[1-(oxan-2-yl)imidazol-2-yl]phenyl]-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine
SMILESNc1ncc(-c2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)c(Nc2ccccc2-c2nccn2C2CCCCO2)n1
InChIInChI=1S/C33H39N7O/c34-33-36-22-28(25-11-10-23-12-14-26(15-13-24(23)21-25)39-17-4-5-18-39)31(38-33)37-29-8-2-1-7-27(29)32-35-16-19-40(32)30-9-3-6-20-41-30/h1-2,7-8,10-11,16,19,21-22,26,30H,3-6,9,12-15,17-18,20H2,(H3,34,36,37,38)/t26-,30?/m0/s1
InChIKeyAKRWUNLAQYFASI-PKMDPOOCSA-N
XLogP6.38
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-[2-[1-(oxan-2-yl)imidazol-2-yl]phenyl]-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[1-(oxan-2-yl)imidazol-2-yl]phenyl]-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-[1-(oxan-2-yl)imidazol-2-yl]phenyl]-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine (CID 168846967) is 4-N-[2-[1-(oxan-2-yl)imidazol-2-yl]phenyl]-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-[1-(oxan-2-yl)imidazol-2-yl]phenyl]-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-[1-(oxan-2-yl)imidazol-2-yl]phenyl]-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine is Nc1ncc(-c2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)c(Nc2ccccc2-c2nccn2C2CCCCO2)n1.
What is the InChIKey of 4-N-[2-[1-(oxan-2-yl)imidazol-2-yl]phenyl]-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine?
The InChIKey is AKRWUNLAQYFASI-PKMDPOOCSA-N. The full InChI is InChI=1S/C33H39N7O/c34-33-36-22-28(25-11-10-23-12-14-26(15-13-24(23)21-25)39-17-4-5-18-39)31(38-33)37-29-8-2-1-7-27(29)32-35-16-19-40(32)30-9-3-6-20-41-30/h1-2,7-8,10-11,16,19,21-22,26,30H,3-6,9,12-15,17-18,20H2,(H3,34,36,37,38)/t26-,30?/m0/s1.
What are the key properties of 4-N-[2-[1-(oxan-2-yl)imidazol-2-yl]phenyl]-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine?
4-N-[2-[1-(oxan-2-yl)imidazol-2-yl]phenyl]-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine has a molecular weight of 549.72 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[1-(oxan-2-yl)imidazol-2-yl]phenyl]-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 168846967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).