N-[5-ethoxy-2-[[6-methyl-5-(piperidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

C23H29N7O2 — CID 90458061

IUPACN-[5-ethoxy-2-[[6-methyl-5-(piperidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OCC)ccc1Nc1c(C)c(NC2CCCNC2)nc2ccnn12
InChIInChI=1S/C23H29N7O2/c1-4-21(31)27-19-13-17(32-5-2)8-9-18(19)28-23-15(3)22(26-16-7-6-11-24-14-16)29-20-10-12-25-30(20)23/h4,8-10,12-13,16,24,28H,1,5-7,11,14H2,2-3H3,(H,26,29)(H,27,31)
InChIKeyOARGAIXNYPDXML-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.47
Rot. Bonds8

About N-[5-ethoxy-2-[[6-methyl-5-(piperidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

N-[5-ethoxy-2-[[6-methyl-5-(piperidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 90458061) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[5-ethoxy-2-[[6-methyl-5-(piperidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-ethoxy-2-[[6-methyl-5-(piperidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
PubChem CID90458061
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC NameN-[5-ethoxy-2-[[6-methyl-5-(piperidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OCC)ccc1Nc1c(C)c(NC2CCCNC2)nc2ccnn12
InChIInChI=1S/C23H29N7O2/c1-4-21(31)27-19-13-17(32-5-2)8-9-18(19)28-23-15(3)22(26-16-7-6-11-24-14-16)29-20-10-12-25-30(20)23/h4,8-10,12-13,16,24,28H,1,5-7,11,14H2,2-3H3,(H,26,29)(H,27,31)
InChIKeyOARGAIXNYPDXML-UHFFFAOYSA-N
XLogP3.47
TPSA104.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-ethoxy-2-[[6-methyl-5-(piperidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[5-ethoxy-2-[[6-methyl-5-(piperidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 90458061) is N-[5-ethoxy-2-[[6-methyl-5-(piperidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-ethoxy-2-[[6-methyl-5-(piperidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-ethoxy-2-[[6-methyl-5-(piperidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(OCC)ccc1Nc1c(C)c(NC2CCCNC2)nc2ccnn12.
What is the InChIKey of N-[5-ethoxy-2-[[6-methyl-5-(piperidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?
The InChIKey is OARGAIXNYPDXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-4-21(31)27-19-13-17(32-5-2)8-9-18(19)28-23-15(3)22(26-16-7-6-11-24-14-16)29-20-10-12-25-30(20)23/h4,8-10,12-13,16,24,28H,1,5-7,11,14H2,2-3H3,(H,26,29)(H,27,31).
What are the key properties of N-[5-ethoxy-2-[[6-methyl-5-(piperidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?
N-[5-ethoxy-2-[[6-methyl-5-(piperidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide has a molecular weight of 435.53 g/mol, XLogP of 3.47, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethoxy-2-[[6-methyl-5-(piperidin-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 90458061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).