N-(4-aminobutyl)-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

C21H29N5O3 — CID 46886248

IUPACN-(4-aminobutyl)-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCOC[C@H](C)Nc1nccc(N(CCCCN)C(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C21H29N5O3/c1-15(14-28-2)24-21-23-10-7-19(25-21)26(11-4-3-9-22)20(27)17-5-6-18-16(13-17)8-12-29-18/h5-7,10,13,15H,3-4,8-9,11-12,14,22H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKeyTVPCUURVTHKRSS-HNNXBMFYSA-N
MW399.50 g/mol
LogP2.24
Rot. Bonds10

About N-(4-aminobutyl)-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-(4-aminobutyl)-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 46886248) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-(4-aminobutyl)-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID46886248
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-(4-aminobutyl)-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCOC[C@H](C)Nc1nccc(N(CCCCN)C(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C21H29N5O3/c1-15(14-28-2)24-21-23-10-7-19(25-21)26(11-4-3-9-22)20(27)17-5-6-18-16(13-17)8-12-29-18/h5-7,10,13,15H,3-4,8-9,11-12,14,22H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKeyTVPCUURVTHKRSS-HNNXBMFYSA-N
XLogP2.24
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-Dimethyl-4-methoxybenzoyl)-4-[3-[(1-methylethyl)amino]-2-pyridinyl]piperazine
CID 455376
1-[4-[4-Amino-5-(2-ethoxybenzoyl)pyrimidin-2-ylamino]piperidin-1-yl]ethanone
CID 11975205
{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-pyrimidin-2-yl-amine
CID 11573592
(5-Ethyl-pyrimidin-2-yl)-{2-[2-((R)-2-methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-amine
CID 11603022
(4-Butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2094435
3-(2,3-Dihydro-benzofuran-5-yl)-2-pyrimidin-2-yl-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10992580
N-(2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 11293575
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866401
(S)-N-(4-aminobutyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866402
(S)-N-isobutyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886114
(S)-N-(cyclopropylmethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886115
(S)-N-(2-methoxyethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886116

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-(4-aminobutyl)-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 46886248) is N-(4-aminobutyl)-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(4-aminobutyl)-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(4-aminobutyl)-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is COC[C@H](C)Nc1nccc(N(CCCCN)C(=O)c2ccc3c(c2)CCO3)n1.
What is the InChIKey of N-(4-aminobutyl)-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is TVPCUURVTHKRSS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-15(14-28-2)24-21-23-10-7-19(25-21)26(11-4-3-9-22)20(27)17-5-6-18-16(13-17)8-12-29-18/h5-7,10,13,15H,3-4,8-9,11-12,14,22H2,1-2H3,(H,23,24,25)/t15-/m0/s1.
What are the key properties of N-(4-aminobutyl)-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-(4-aminobutyl)-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46886248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).