N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]morpholine-4-carboxamide

C25H34N6O4 — CID 91824894

IUPACN-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]morpholine-4-carboxamide
SMILESC[C@H](NC(=O)N1CCOCC1)c1ccc(OC2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1
InChIInChI=1S/C25H34N6O4/c1-19(27-25(32)30-12-16-34-17-13-30)20-2-4-21(5-3-20)35-22-7-9-31(18-22)23-6-8-26-24(28-23)29-10-14-33-15-11-29/h2-6,8,19,22H,7,9-18H2,1H3,(H,27,32)/t19-,22?/m0/s1
InChIKeyKPAPBIGYYIHKMY-YDNXMHBPSA-N
MW482.59 g/mol
LogP2.07
Rot. Bonds6

About N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]morpholine-4-carboxamide

N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]morpholine-4-carboxamide (PubChem CID 91824894) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]morpholine-4-carboxamide
PubChem CID91824894
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC NameN-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]morpholine-4-carboxamide
SMILESC[C@H](NC(=O)N1CCOCC1)c1ccc(OC2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1
InChIInChI=1S/C25H34N6O4/c1-19(27-25(32)30-12-16-34-17-13-30)20-2-4-21(5-3-20)35-22-7-9-31(18-22)23-6-8-26-24(28-23)29-10-14-33-15-11-29/h2-6,8,19,22H,7,9-18H2,1H3,(H,27,32)/t19-,22?/m0/s1
InChIKeyKPAPBIGYYIHKMY-YDNXMHBPSA-N
XLogP2.07
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]pyridin-2-amine
CID 9880373
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 44393134
2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
CID 44393169
N2-(3,5-dimorpholinophenyl)-N4-(5-methoxy-2-methylphenyl)-N4-methylpyrimidine-2,4-diamine
CID 25015107
N*2*-(2-Phenoxy-ethyl)-N*4*-((S)-1-phenyl-ethyl)-pyrimidine-2,4-diamine
CID 44393161
(4S)-3-[2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489738
(4S)-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489748
(4S)-3-[2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489869
(4S)-3-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490149
1-propan-2-yl-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)methoxy]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540084
5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(1-phenylethoxy)pyridin-2-amine
CID 117688570
N-(3-methoxypropyl)-2-{4-[4-(2-pyridinyl)-2-pyrimidinyl]phenoxy}acetamide
CID 4252590

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]morpholine-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]morpholine-4-carboxamide (CID 91824894) is N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]morpholine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]morpholine-4-carboxamide is C[C@H](NC(=O)N1CCOCC1)c1ccc(OC2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]morpholine-4-carboxamide?
The InChIKey is KPAPBIGYYIHKMY-YDNXMHBPSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-19(27-25(32)30-12-16-34-17-13-30)20-2-4-21(5-3-20)35-22-7-9-31(18-22)23-6-8-26-24(28-23)29-10-14-33-15-11-29/h2-6,8,19,22H,7,9-18H2,1H3,(H,27,32)/t19-,22?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]morpholine-4-carboxamide?
N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]morpholine-4-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]morpholine-4-carboxamide is sourced from PubChem (CID 91824894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).