N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine

C21H31N7O2 — CID 165385838

IUPACN-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine
SMILES[C-]#[N+]C(C)(C)n1cc(Nc2ncc(OC)c(OCC3CCC(NC)CC3)n2)c(C)n1
InChIInChI=1S/C21H31N7O2/c1-14-17(12-28(27-14)21(2,3)23-5)25-20-24-11-18(29-6)19(26-20)30-13-15-7-9-16(22-4)10-8-15/h11-12,15-16,22H,7-10,13H2,1-4,6H3,(H,24,25,26)
InChIKeyANSAJIXCZQMEJX-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.50
Rot. Bonds8

About N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine

N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine (PubChem CID 165385838) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine
PubChem CID165385838
Molecular FormulaC21H31N7O2
Molecular Weight413.53 g/mol
Exact Mass413.25
IUPAC NameN-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine
SMILES[C-]#[N+]C(C)(C)n1cc(Nc2ncc(OC)c(OCC3CCC(NC)CC3)n2)c(C)n1
InChIInChI=1S/C21H31N7O2/c1-14-17(12-28(27-14)21(2,3)23-5)25-20-24-11-18(29-6)19(26-20)30-13-15-7-9-16(22-4)10-8-15/h11-12,15-16,22H,7-10,13H2,1-4,6H3,(H,24,25,26)
InChIKeyANSAJIXCZQMEJX-UHFFFAOYSA-N
XLogP3.50
TPSA90.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine?
The IUPAC name of N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine (CID 165385838) is N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine.
What is the SMILES notation for N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine?
The canonical SMILES for N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine is [C-]#[N+]C(C)(C)n1cc(Nc2ncc(OC)c(OCC3CCC(NC)CC3)n2)c(C)n1.
What is the InChIKey of N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine?
The InChIKey is ANSAJIXCZQMEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-14-17(12-28(27-14)21(2,3)23-5)25-20-24-11-18(29-6)19(26-20)30-13-15-7-9-16(22-4)10-8-15/h11-12,15-16,22H,7-10,13H2,1-4,6H3,(H,24,25,26).
What are the key properties of N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine?
N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine has a molecular weight of 413.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine is sourced from PubChem (CID 165385838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).