N-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine

C27H31N7O — CID 118234101

IUPACN-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn([C@@H]5CCCC(NC6CCOC6)C5)c4)cn3)c2)cn1
InChIInChI=1S/C27H31N7O/c1-33-16-22(14-30-33)19-4-2-5-20(10-19)27-28-12-21(13-29-27)23-15-31-34(17-23)26-7-3-6-24(11-26)32-25-8-9-35-18-25/h2,4-5,10,12-17,24-26,32H,3,6-9,11,18H2,1H3/t24?,25?,26-/m1/s1
InChIKeyIRBFUWOHYJZCMB-NRUKRLKBSA-N
MW469.59 g/mol
LogP4.27
Rot. Bonds6

About N-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine

N-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine (PubChem CID 118234101) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine.

Molecular Properties

Compound NameN-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine
PubChem CID118234101
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC NameN-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn([C@@H]5CCCC(NC6CCOC6)C5)c4)cn3)c2)cn1
InChIInChI=1S/C27H31N7O/c1-33-16-22(14-30-33)19-4-2-5-20(10-19)27-28-12-21(13-29-27)23-15-31-34(17-23)26-7-3-6-24(11-26)32-25-8-9-35-18-25/h2,4-5,10,12-17,24-26,32H,3,6-9,11,18H2,1H3/t24?,25?,26-/m1/s1
InChIKeyIRBFUWOHYJZCMB-NRUKRLKBSA-N
XLogP4.27
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine?
The IUPAC name of N-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine (CID 118234101) is N-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine.
What is the SMILES notation for N-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine?
The canonical SMILES for N-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn([C@@H]5CCCC(NC6CCOC6)C5)c4)cn3)c2)cn1.
What is the InChIKey of N-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine?
The InChIKey is IRBFUWOHYJZCMB-NRUKRLKBSA-N. The full InChI is InChI=1S/C27H31N7O/c1-33-16-22(14-30-33)19-4-2-5-20(10-19)27-28-12-21(13-29-27)23-15-31-34(17-23)26-7-3-6-24(11-26)32-25-8-9-35-18-25/h2,4-5,10,12-17,24-26,32H,3,6-9,11,18H2,1H3/t24?,25?,26-/m1/s1.
What are the key properties of N-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine?
N-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine has a molecular weight of 469.59 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine is sourced from PubChem (CID 118234101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).