propan-2-yl 2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

C34H41N7O4 — CID 130208458

IUPACpropan-2-yl 2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)C[C@H]1CCCN1C
InChIInChI=1S/C34H41N7O4/c1-8-31(42)36-26-16-27(30(44-7)17-29(26)40(5)19-22-12-11-15-39(22)4)37-34-35-18-24(33(43)45-21(2)3)32(38-34)25-20-41(6)28-14-10-9-13-23(25)28/h8-10,13-14,16-18,20-22H,1,11-12,15,19H2,2-7H3,(H,36,42)(H,35,37,38)/t22-/m1/s1
InChIKeyMILBIPKHYWBIPY-JOCHJYFZSA-N
MW611.75 g/mol
LogP5.61
Rot. Bonds11

About propan-2-yl 2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

propan-2-yl 2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 130208458) has the molecular formula C34H41N7O4 and a molecular weight of 611.75 g/mol. Its IUPAC name is propan-2-yl 2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
PubChem CID130208458
Molecular FormulaC34H41N7O4
Molecular Weight611.75 g/mol
Exact Mass611.32
IUPAC Namepropan-2-yl 2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)C[C@H]1CCCN1C
InChIInChI=1S/C34H41N7O4/c1-8-31(42)36-26-16-27(30(44-7)17-29(26)40(5)19-22-12-11-15-39(22)4)37-34-35-18-24(33(43)45-21(2)3)32(38-34)25-20-41(6)28-14-10-9-13-23(25)28/h8-10,13-14,16-18,20-22H,1,11-12,15,19H2,2-7H3,(H,36,42)(H,35,37,38)/t22-/m1/s1
InChIKeyMILBIPKHYWBIPY-JOCHJYFZSA-N
XLogP5.61
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 55.61
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 propan-2-yl 2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (CID 130208458) is propan-2-yl 2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)C[C@H]1CCCN1C.
What is the InChIKey of propan-2-yl 2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The InChIKey is MILBIPKHYWBIPY-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H41N7O4/c1-8-31(42)36-26-16-27(30(44-7)17-29(26)40(5)19-22-12-11-15-39(22)4)37-34-35-18-24(33(43)45-21(2)3)32(38-34)25-20-41(6)28-14-10-9-13-23(25)28/h8-10,13-14,16-18,20-22H,1,11-12,15,19H2,2-7H3,(H,36,42)(H,35,37,38)/t22-/m1/s1.
What are the key properties of propan-2-yl 2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
propan-2-yl 2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 611.75 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 130208458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).