4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-pent-4-ynylcyclohexane-1,4-diamine

C23H31ClN6 — CID 139408375

IUPAC4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-pent-4-ynylcyclohexane-1,4-diamine
SMILESC#CCCCNC1CCC(Nc2ncc(Cl)c(-c3cnn(C)c3CC3CC3)n2)CC1
InChIInChI=1S/C23H31ClN6/c1-3-4-5-12-25-17-8-10-18(11-9-17)28-23-26-15-20(24)22(29-23)19-14-27-30(2)21(19)13-16-6-7-16/h1,14-18,25H,4-13H2,2H3,(H,26,28,29)
InChIKeyOYIAKTLEVJWBCW-UHFFFAOYSA-N
MW427.00 g/mol
LogP4.21
Rot. Bonds9

About 4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-pent-4-ynylcyclohexane-1,4-diamine

4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-pent-4-ynylcyclohexane-1,4-diamine (PubChem CID 139408375) has the molecular formula C23H31ClN6 and a molecular weight of 427.00 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-pent-4-ynylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-pent-4-ynylcyclohexane-1,4-diamine
PubChem CID139408375
Molecular FormulaC23H31ClN6
Molecular Weight427.00 g/mol
Exact Mass426.23
IUPAC Name4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-pent-4-ynylcyclohexane-1,4-diamine
SMILESC#CCCCNC1CCC(Nc2ncc(Cl)c(-c3cnn(C)c3CC3CC3)n2)CC1
InChIInChI=1S/C23H31ClN6/c1-3-4-5-12-25-17-8-10-18(11-9-17)28-23-26-15-20(24)22(29-23)19-14-27-30(2)21(19)13-16-6-7-16/h1,14-18,25H,4-13H2,2H3,(H,26,28,29)
InChIKeyOYIAKTLEVJWBCW-UHFFFAOYSA-N
XLogP4.21
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.00
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptyl N-tert-butylcarbamate
CID 153449874
7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]-N-methoxy-N-methylheptanamide
CID 146345200
9-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]nonyl N-tert-butylcarbamate
CID 156817453
[(4E)-cyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate
CID 170043273
[(4Z)-6-methylcyclooct-4-en-1-yl] N-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propyl]carbamate
CID 170043229
7-amino-N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]heptanamide
CID 146345211
7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-methylamino]heptyl-methylcarbamic acid
CID 166681510
[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-(7-oxoheptyl)carbamic acid
CID 146345169
5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-amine;N-pentylcyclohexanamine
CID 153334298
1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-4-N-pentylcyclohexane-1,4-diamine
CID 150951571
2-[4-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]-1-methylpyrazol-5-yl]ethanol
CID 156817339
2-[2-[2-[2-[[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-tert-butylcarbamate
CID 153449864

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-pent-4-ynylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-pent-4-ynylcyclohexane-1,4-diamine (CID 139408375) is 4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-pent-4-ynylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-pent-4-ynylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-pent-4-ynylcyclohexane-1,4-diamine is C#CCCCNC1CCC(Nc2ncc(Cl)c(-c3cnn(C)c3CC3CC3)n2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-pent-4-ynylcyclohexane-1,4-diamine?
The InChIKey is OYIAKTLEVJWBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6/c1-3-4-5-12-25-17-8-10-18(11-9-17)28-23-26-15-20(24)22(29-23)19-14-27-30(2)21(19)13-16-6-7-16/h1,14-18,25H,4-13H2,2H3,(H,26,28,29).
What are the key properties of 4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-pent-4-ynylcyclohexane-1,4-diamine?
4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-pent-4-ynylcyclohexane-1,4-diamine has a molecular weight of 427.00 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]-1-N-pent-4-ynylcyclohexane-1,4-diamine is sourced from PubChem (CID 139408375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).