N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide

C28H36N8O3 — CID 121269214

IUPACN-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C)c(-n3cc(CN4CCC4)cn3)n2)c(OC(C)C)cc1N1CCOCC1
InChIInChI=1S/C28H36N8O3/c1-5-26(37)31-22-13-23(25(39-19(2)3)14-24(22)35-9-11-38-12-10-35)32-28-29-15-20(4)27(33-28)36-18-21(16-30-36)17-34-7-6-8-34/h5,13-16,18-19H,1,6-12,17H2,2-4H3,(H,31,37)(H,29,32,33)
InChIKeyDQYKUSCGWAUKTO-UHFFFAOYSA-N
MW532.65 g/mol
LogP3.67
Rot. Bonds10

About N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide

N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide (PubChem CID 121269214) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide
PubChem CID121269214
Molecular FormulaC28H36N8O3
Molecular Weight532.65 g/mol
Exact Mass532.29
IUPAC NameN-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C)c(-n3cc(CN4CCC4)cn3)n2)c(OC(C)C)cc1N1CCOCC1
InChIInChI=1S/C28H36N8O3/c1-5-26(37)31-22-13-23(25(39-19(2)3)14-24(22)35-9-11-38-12-10-35)32-28-29-15-20(4)27(33-28)36-18-21(16-30-36)17-34-7-6-8-34/h5,13-16,18-19H,1,6-12,17H2,2-4H3,(H,31,37)(H,29,32,33)
InChIKeyDQYKUSCGWAUKTO-UHFFFAOYSA-N
XLogP3.67
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide (CID 121269214) is N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C)c(-n3cc(CN4CCC4)cn3)n2)c(OC(C)C)cc1N1CCOCC1.
What is the InChIKey of N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide?
The InChIKey is DQYKUSCGWAUKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-5-26(37)31-22-13-23(25(39-19(2)3)14-24(22)35-9-11-38-12-10-35)32-28-29-15-20(4)27(33-28)36-18-21(16-30-36)17-34-7-6-8-34/h5,13-16,18-19H,1,6-12,17H2,2-4H3,(H,31,37)(H,29,32,33).
What are the key properties of N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide?
N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide has a molecular weight of 532.65 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide is sourced from PubChem (CID 121269214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).