4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine

C18H27N5O — CID 170088529

IUPAC4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncnc3[nH]cc([C@H]4CCOC4)c23)CC1
InChIInChI=1S/C18H27N5O/c1-23(2)14-5-3-13(4-6-14)22-18-16-15(12-7-8-24-10-12)9-19-17(16)20-11-21-18/h9,11-14H,3-8,10H2,1-2H3,(H2,19,20,21,22)/t12-,13?,14?/m0/s1
InChIKeyNFLFLOILTJLHFS-HSBZDZAISA-N
MW329.45 g/mol
LogP2.75
Rot. Bonds4

About 4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine

4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine (PubChem CID 170088529) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
PubChem CID170088529
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncnc3[nH]cc([C@H]4CCOC4)c23)CC1
InChIInChI=1S/C18H27N5O/c1-23(2)14-5-3-13(4-6-14)22-18-16-15(12-7-8-24-10-12)9-19-17(16)20-11-21-18/h9,11-14H,3-8,10H2,1-2H3,(H2,19,20,21,22)/t12-,13?,14?/m0/s1
InChIKeyNFLFLOILTJLHFS-HSBZDZAISA-N
XLogP2.75
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine with MolForge

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Related Compounds

N-cyclohexyl-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methanamine
CID 142616565
1-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177242983
[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
CID 134283278
(Z)-1-[(3R)-3-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one
CID 177243206
5-cyclopentyl-N-(6-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 146365470
(3aS)-1-methyl-5-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
CID 163777235
N-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-5-(oxolan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 168933861
1-[(3R,5R)-3-fluoro-5-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177243276
[5-(oxolan-3-yl)-4-[(4-piperazin-1-ylcyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol
CID 177370656
1-[(3R,4R)-4-methyl-3-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177243028
N,N-dimethyl-1-[4-[[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidine-4-carboxamide
CID 169214940
4-N-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-N,1-N,1-trimethylcyclohexane-1,4-diamine
CID 167793726

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine (CID 170088529) is 4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine is CN(C)C1CCC(Nc2ncnc3[nH]cc([C@H]4CCOC4)c23)CC1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is NFLFLOILTJLHFS-HSBZDZAISA-N. The full InChI is InChI=1S/C18H27N5O/c1-23(2)14-5-3-13(4-6-14)22-18-16-15(12-7-8-24-10-12)9-19-17(16)20-11-21-18/h9,11-14H,3-8,10H2,1-2H3,(H2,19,20,21,22)/t12-,13?,14?/m0/s1.
What are the key properties of 4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine?
4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 329.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-[5-[(3R)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 170088529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).