methyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate

C28H30N8O2 — CID 177269574

IUPACmethyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccc(Nc3nccc(-c4ccc5nc(N6CCCC6)ncc5c4)n3)cn2)CC1
InChIInChI=1S/C28H30N8O2/c1-38-28(37)36-14-9-19(10-15-36)23-7-5-22(18-30-23)32-26-29-11-8-25(33-26)20-4-6-24-21(16-20)17-31-27(34-24)35-12-2-3-13-35/h4-8,11,16-19H,2-3,9-10,12-15H2,1H3,(H,29,32,33)
InChIKeyLAJQRKZHARCWDH-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.77
Rot. Bonds5

About methyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate

methyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 177269574) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is methyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate
PubChem CID177269574
Molecular FormulaC28H30N8O2
Molecular Weight510.60 g/mol
Exact Mass510.25
IUPAC Namemethyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccc(Nc3nccc(-c4ccc5nc(N6CCCC6)ncc5c4)n3)cn2)CC1
InChIInChI=1S/C28H30N8O2/c1-38-28(37)36-14-9-19(10-15-36)23-7-5-22(18-30-23)32-26-29-11-8-25(33-26)20-4-6-24-21(16-20)17-31-27(34-24)35-12-2-3-13-35/h4-8,11,16-19H,2-3,9-10,12-15H2,1H3,(H,29,32,33)
InChIKeyLAJQRKZHARCWDH-UHFFFAOYSA-N
XLogP4.77
TPSA109.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate (CID 177269574) is methyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate is COC(=O)N1CCC(c2ccc(Nc3nccc(-c4ccc5nc(N6CCCC6)ncc5c4)n3)cn2)CC1.
What is the InChIKey of methyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is LAJQRKZHARCWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-38-28(37)36-14-9-19(10-15-36)23-7-5-22(18-30-23)32-26-29-11-8-25(33-26)20-4-6-24-21(16-20)17-31-27(34-24)35-12-2-3-13-35/h4-8,11,16-19H,2-3,9-10,12-15H2,1H3,(H,29,32,33).
What are the key properties of methyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate?
methyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 510.60 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 177269574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).