4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide

C21H32N6O — CID 133107904

IUPAC4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide
SMILESCN(C)C1CCC(Nc2ncnc3[nH]cc(C4CCC(C(N)=O)CC4)c23)CC1
InChIInChI=1S/C21H32N6O/c1-27(2)16-9-7-15(8-10-16)26-21-18-17(11-23-20(18)24-12-25-21)13-3-5-14(6-4-13)19(22)28/h11-16H,3-10H2,1-2H3,(H2,22,28)(H2,23,24,25,26)
InChIKeyAPLFXDJBXZUPOM-UHFFFAOYSA-N
MW384.53 g/mol
LogP3.00
Rot. Bonds5

About 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide

4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide (PubChem CID 133107904) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide
PubChem CID133107904
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide
SMILESCN(C)C1CCC(Nc2ncnc3[nH]cc(C4CCC(C(N)=O)CC4)c23)CC1
InChIInChI=1S/C21H32N6O/c1-27(2)16-9-7-15(8-10-16)26-21-18-17(11-23-20(18)24-12-25-21)13-3-5-14(6-4-13)19(22)28/h11-16H,3-10H2,1-2H3,(H2,22,28)(H2,23,24,25,26)
InChIKeyAPLFXDJBXZUPOM-UHFFFAOYSA-N
XLogP3.00
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide (CID 133107904) is 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide is CN(C)C1CCC(Nc2ncnc3[nH]cc(C4CCC(C(N)=O)CC4)c23)CC1.
What is the InChIKey of 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide?
The InChIKey is APLFXDJBXZUPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-27(2)16-9-7-15(8-10-16)26-21-18-17(11-23-20(18)24-12-25-21)13-3-5-14(6-4-13)19(22)28/h11-16H,3-10H2,1-2H3,(H2,22,28)(H2,23,24,25,26).
What are the key properties of 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide?
4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide has a molecular weight of 384.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 133107904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).