N-[3-[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide

C32H38N8O4 — CID 118060482

IUPACN-[3-[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N[C@H]4CCN(CCOC)C4)cc3)nc3c2ncn3C2CCCCO2)c1
InChIInChI=1S/C32H38N8O4/c1-3-27(41)35-24-7-6-8-26(19-24)44-31-29-30(40(21-33-29)28-9-4-5-17-43-28)37-32(38-31)36-23-12-10-22(11-13-23)34-25-14-15-39(20-25)16-18-42-2/h3,6-8,10-13,19,21,25,28,34H,1,4-5,9,14-18,20H2,2H3,(H,35,41)(H,36,37,38)/t25-,28?/m0/s1
InChIKeyHYSSUERISNABKT-ALLRNTDFSA-N
MW598.71 g/mol
LogP5.32
Rot. Bonds12

About N-[3-[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide (PubChem CID 118060482) has the molecular formula C32H38N8O4 and a molecular weight of 598.71 g/mol. Its IUPAC name is N-[3-[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide
PubChem CID118060482
Molecular FormulaC32H38N8O4
Molecular Weight598.71 g/mol
Exact Mass598.30
IUPAC NameN-[3-[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N[C@H]4CCN(CCOC)C4)cc3)nc3c2ncn3C2CCCCO2)c1
InChIInChI=1S/C32H38N8O4/c1-3-27(41)35-24-7-6-8-26(19-24)44-31-29-30(40(21-33-29)28-9-4-5-17-43-28)37-32(38-31)36-23-12-10-22(11-13-23)34-25-14-15-39(20-25)16-18-42-2/h3,6-8,10-13,19,21,25,28,34H,1,4-5,9,14-18,20H2,2H3,(H,35,41)(H,36,37,38)/t25-,28?/m0/s1
InChIKeyHYSSUERISNABKT-ALLRNTDFSA-N
XLogP5.32
TPSA127.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[3-[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide (CID 118060482) is N-[3-[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N[C@H]4CCN(CCOC)C4)cc3)nc3c2ncn3C2CCCCO2)c1.
What is the InChIKey of N-[3-[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide?
The InChIKey is HYSSUERISNABKT-ALLRNTDFSA-N. The full InChI is InChI=1S/C32H38N8O4/c1-3-27(41)35-24-7-6-8-26(19-24)44-31-29-30(40(21-33-29)28-9-4-5-17-43-28)37-32(38-31)36-23-12-10-22(11-13-23)34-25-14-15-39(20-25)16-18-42-2/h3,6-8,10-13,19,21,25,28,34H,1,4-5,9,14-18,20H2,2H3,(H,35,41)(H,36,37,38)/t25-,28?/m0/s1.
What are the key properties of N-[3-[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide has a molecular weight of 598.71 g/mol, XLogP of 5.32, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 118060482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).