N-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide

C21H29N7O2 — CID 163546706

IUPACN-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
SMILESCCCNc1nc(Nc2cc(C)no2)ncc1C#CCCCNC(=O)C1CCCN1
InChIInChI=1S/C21H29N7O2/c1-3-10-23-19-16(14-25-21(27-19)26-18-13-15(2)28-30-18)8-5-4-6-11-24-20(29)17-9-7-12-22-17/h13-14,17,22H,3-4,6-7,9-12H2,1-2H3,(H,24,29)(H2,23,25,26,27)
InChIKeyFFPYKYOOFLHDRK-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.34
Rot. Bonds9

About N-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide

N-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide (PubChem CID 163546706) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
PubChem CID163546706
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC NameN-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
SMILESCCCNc1nc(Nc2cc(C)no2)ncc1C#CCCCNC(=O)C1CCCN1
InChIInChI=1S/C21H29N7O2/c1-3-10-23-19-16(14-25-21(27-19)26-18-13-15(2)28-30-18)8-5-4-6-11-24-20(29)17-9-7-12-22-17/h13-14,17,22H,3-4,6-7,9-12H2,1-2H3,(H,24,29)(H2,23,25,26,27)
InChIKeyFFPYKYOOFLHDRK-UHFFFAOYSA-N
XLogP2.34
TPSA117.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide (CID 163546706) is N-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide is CCCNc1nc(Nc2cc(C)no2)ncc1C#CCCCNC(=O)C1CCCN1.
What is the InChIKey of N-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?
The InChIKey is FFPYKYOOFLHDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-3-10-23-19-16(14-25-21(27-19)26-18-13-15(2)28-30-18)8-5-4-6-11-24-20(29)17-9-7-12-22-17/h13-14,17,22H,3-4,6-7,9-12H2,1-2H3,(H,24,29)(H2,23,25,26,27).
What are the key properties of N-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?
N-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 2.34, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163546706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).